10967/183 - QDB Compounds

QsarDB Repository

Roy, P. P.; Kovarich, S.; Gramatica, P. QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles. Journal of Computational Chemistry 2011, 32, 2386–2396.

Compound

ID:78
Name:camphene
Description:
Labels:
CAS:79-92-5
InChi Code:InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3

Properties

pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i

ValueSource or prediction
10.27

experimental value
10.5

Eq.(i): Full model, descriptors from DRAGON (Training set)
10.467

Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Training set)
10.522

Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set)
10.481

Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Training set)
10.53

Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set)
10.501

Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Training set)
10.528

Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set)
10.517

Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Training set)

Links to External Resources